10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid

C26H46N2O11 — CID 173088975

About 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid

10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid (PubChem CID 173088975) has the molecular formula C26H46N2O11 and a molecular weight of 562.66 g/mol. Its IUPAC name is 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
• PubChem CID: 173088975
• Molecular Formula: C26H46N2O11
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.31
• IUPAC Name: 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid
• SMILES: O=CCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H46N2O11/c29-13-7-8-22(26(34)35)28-24(31)11-14-36-16-18-38-20-21-39-19-17-37-15-12-27-23(30)9-5-3-1-2-4-6-10-25(32)33/h13,22H,1-12,14-21H2,(H,27,30)(H,28,31)(H,32,33)(H,34,35)
• InChIKey: TWGJVLZNPSLGPL-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 186.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid?

The IUPAC name of 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid (CID 173088975) is 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid.

What is the SMILES notation for 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid?

The canonical SMILES for 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid is O=CCCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid?

The InChIKey is TWGJVLZNPSLGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O11/c29-13-7-8-22(26(34)35)28-24(31)11-14-36-16-18-38-20-21-39-19-17-37-15-12-27-23(30)9-5-3-1-2-4-6-10-25(32)33/h13,22H,1-12,14-21H2,(H,27,30)(H,28,31)(H,32,33)(H,34,35).

What are the key properties of 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid?

10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid has a molecular weight of 562.66 g/mol, XLogP of 1.31, 29 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[2-[2-[2-[3-[(1-carboxy-4-oxobutyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-10-oxodecanoic acid is sourced from PubChem (CID 173088975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).